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2009, 1. Aufl., ISBN 9780470373170, xii, 238
Demonstrates how anyone in math, science, and engineering can master DFT calculationsDensity functional theory (DFT) is one of the most frequently used... 
Quantum chemistry | Density functionals | Mathematical physics | Condensed Matter | Physics | SCIENCE
Book
Journal of Chemical Physics, ISSN 0021-9606, 02/2007, Volume 126, Issue 8, pp. 084108 - 084108-12
Journal Article
Accounts of Chemical Research, ISSN 0001-4842, 12/2016, Volume 49, Issue 12, pp. 2705 - 2712
In complex systems, it is often the case that the region of interest forms only one part of a much larger system. The idea of joining two different quantum... 
TOTAL ENERGIES | KOHN-SHAM EQUATIONS | MEAN-FIELD THEORY | DENSITY-FUNCTIONAL-THEORY | SYSTEMS | POTENTIALS | ELECTRONIC-STRUCTURE CALCULATIONS | FORMULATION | ORTHOGONALITY | CHEMISTRY, MULTIDISCIPLINARY | EXCITED-STATES | Physics - Chemical Physics
Journal Article
2006, Condensed matter physics, nanoscience and mesoscopic physics, ISBN 0521815916, Volume 9780521815918, xxii, 348
Electronic structure problems are studied in condensed matter physics and theoretical chemistry to provide important insights into the properties of matter.... 
Density functionals | Condensed matter | Computer simulation | Hartree-Fock approximation
Book
Journal of Chemical Physics, ISSN 0021-9606, 09/2007, Volume 127, Issue 12, pp. 124105 - 124105-8
Two modifications of Gaussian-4 (G4) theory [ L. A. Curtiss , J. Chem. Phys. 126 , 084108 ( 2007 ) ] are presented in which second- and third-order... 
DENSITY-FUNCTIONAL THEORIES | GEOMETRIES | MODEL CHEMISTRY | COMPLETE BASIS-SET | CORRELATED MOLECULAR CALCULATIONS | THERMOCHEMISTRY | ZERO-POINT ENERGIES | ATOMS ALUMINUM | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | ATOMIZATION ENERGIES | CONVERGENCE
Journal Article
Journal of Chemical Physics, ISSN 0021-9606, 04/2012, Volume 136, Issue 15, pp. 150901 - 150901-9
Density functional theory (DFT) is an incredible success story. The low computational cost, combined with useful (but not yet chemical) accuracy, has made DFT... 
ACCURATE | NOBEL LECTURE | THOMAS-FERMI | APPROXIMATION | FRACTIONALLY OCCUPIED STATES | COMPLEXES | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | EXCHANGE | ENERGIES | ELECTRONIC EXCITATIONS | METAL OXIDES | Correlation | Electronic structure | Liquids | Approximation | Density functional theory | Materials science | Computational efficiency | Standards
Journal Article
Physical chemistry chemical physics : PCCP, ISSN 1463-9076, 11/2018, Volume 2, Issue 43, pp. 276 - 2761
Journal Article
Wiley Interdisciplinary Reviews: Computational Molecular Science, ISSN 1759-0876, 09/2011, Volume 1, Issue 5, pp. 810 - 825
Journal Article
Physical chemistry chemical physics : PCCP, ISSN 1463-9076, 10/2018, Volume 20, Issue 43, pp. 27600 - 27610
In this work we discuss the extraction of mean field single particle Hamiltonians from a many body wave function of a fermionic system. While we primarily... 
Journal Article
JOURNAL OF PHYSICS B-ATOMIC MOLECULAR AND OPTICAL PHYSICS, ISSN 0953-4075, 12/2019, Volume 52, Issue 24, p. 245003
Journal Article
Journal of Chemical Theory and Computation, ISSN 1549-9618, 02/2015, Volume 11, Issue 2, pp. 568 - 580
We introduce embedded mean-field theory (EMFT), an approach that flexibly allows for the embedding of one mean-field theory in another without the need to... 
HYDROGEN EVOLUTION | AUXILIARY BASIS-SETS | MOLECULAR-ORBITAL METHODS | EFFECTIVE CORE POTENTIALS | AB-INITIO | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | DENSITY-FUNCTIONAL-THEORY | CHEMISTRY, PHYSICAL | GEOMETRY OPTIMIZATION | WALLED CARBON NANOTUBES | HARTREE-FOCK | DIRECT INVERSION
Journal Article